CAS 1229236-86-5|N-{3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-yl}-3-methyl-1H-pyrazol-5-amine|LY2784544|N-{3-[(4-chloro-2-fluorophenyl)methyl]-2-...

基本信息

化学结构

分子式

C₂₃H₂₅ClFN₇O

分子量

469.9423032

精确质量

469.17931436

电荷

InChI

InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)

InChIKey

SQSZANZGUXWJEA-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(c(c1)F)Cc1c(C)nc2n1nc(Nc1[nH]nc(c1)C)cc2CN1CCOCC1

Isomeric Smiles

c1c(nn2c(c1CN1CCOCC1)nc(c2Cc1ccc(cc1F)Cl)C)Nc1[nH]nc(c1)C

计算属性

JChem

Acid pKa

14.144992

质子受体

质子供体

LogD (pH = 5.5)

2.6034193

LogD (pH = 7.4)

3.6270852

Log P

3.669102

摩尔折射率

137.1041

极化性

47.083466

极化表面积

83.37

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

LY2784544

IUPAC标准名

N-{3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-yl}-3-methyl-1H-pyrazol-5-amine

IUPAC传统名

N-{3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-yl}-5-methyl-2H-pyrazol-3-amine

名称和标识

数据登录号

CAS号

1229236-86-5

PubChem SID

162037797

PubChem CID

46213929

数据登录号

化合物性质

药理学性质

作用靶点

JAK

安全信息

保存条件

-20°C

产品相关信息

成盐信息

Free Base

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Selleck Chemicals

S2179

Research Area

Description

Myeloproliferative disorders

Biological Activity

Description

LY2784544 is selective to V617F mutant JAK2 with IC50 of 55 nM in Ba/F3 cells.

Targets

JAK2 V617F mutant

IC₅₀

55 nM ^[1]

In Vitro

LY2784544 also inhibits IL-3-activated wild type JAK2 with IC50 of 2.26 μM. Similarly in the proliferation assay, LY2784544 shows antiproliferation activity in JAK2 V617F-driven cells with IC50 of 68 nM, compared to 1.36 μM in wild type JAK2-driven cells and 0.94 μM in JAK3-driven cells. ^[1]

In Vivo

LY2784544 significantly inhibits STAT5 phosphorylation in Ba/F3-JAK2 V617F-GFP xenografts with a Threshold Effective Dose 50 (TED50) of 12.7 mg/kg. LY2784544 also reduces Ba/F3-JAK2 V617F-GFP tumor burden in the JAK2 V617F-induced MPN model with a TED50 of 13.7 mg/kg after oral treatment. LY2784544 has no effect on CD71/Ter119 positive erythroid progenitors in spleens of SCID mice after oral treatment. ^[1]

Clinical Trials

Currently in Phase I clinical trial in patients with JAK2 V617F-positive myeloproliferative disorders.

Features